GENERAL INFO

Title: 000016338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 Cl 2 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1648.93714590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4629 -1.1251 -1.0255 2.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4163 -131.9515 -135.8892 0.5552 -14.5680 1.0812

JOB |

Energies

Energy Value Units
SCF Done: -1648.93711406 Eh
Zero-point correction 0.303654 Eh
Thermal correction to Energy 0.322551 Eh
Thermal correction to Enthalpy 0.323495 Eh
Thermal correction to Gibbs Free Energy 0.251976 Eh
Sum of electronic and zero-point Energies -1648.633460 Eh
Sum of electronic and thermal Energies -1648.614563 Eh
Sum of electronic and thermal Enthalpies -1648.613619 Eh
Sum of electronic and thermal Free Energies -1648.685138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5630 -1.4163 -0.0892 2.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6292 -130.7348 -133.9758 10.2325 -12.1639 0.6325

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